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In red crystal of the title compound, [Mn(NCS)2(C6H8N2O2)2(H2O)2]·2H2O, the MnII atom lies on an inversion centre and assumes a distorted octa­hedral coordination geometry. Hydrogen bonds consolidate the crystal structure.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536805036524/xu6079sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536805036524/xu6079Isup2.hkl
Contains datablock I

CCDC reference: 257727

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.003 Å
  • R factor = 0.044
  • wR factor = 0.112
  • Data-to-parameter ratio = 17.2

checkCIF/PLATON results

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Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ? PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C1
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 2 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1997); cell refinement: SAINT (Bruker, 1997); data reduction: SAINT; program(s) used to solve structure: SHELXTL (Bruker, 2001); program(s) used to refine structure: SHELXTL; molecular graphics: SHELXTL; software used to prepare material for publication: SHELXTL.

Diaquabis(2,3-dimethylpyrazine 1,4-dioxide-κO)bis(thiocyanato- κN)manganese(II) dihydrate top
Crystal data top
[Mn(NCS)2(C6H8N2O2)2(H2O)2]·2H2OF(000) = 542
Mr = 523.47Dx = 1.533 Mg m3
Monoclinic, P21/nMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ynCell parameters from 1647 reflections
a = 11.766 (3) Åθ = 2.5–24.3°
b = 6.7824 (19) ŵ = 0.82 mm1
c = 14.429 (4) ÅT = 298 K
β = 100.099 (4)°Prism, red
V = 1133.6 (5) Å30.25 × 0.12 × 0.08 mm
Z = 2
Data collection top
Bruker SMART APEX CCD
diffractometer
2470 independent reflections
Radiation source: fine-focus sealed tube1998 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.033
φ and ω scansθmax = 27.1°, θmin = 2.0°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1511
Tmin = 0.822, Tmax = 0.937k = 88
6562 measured reflectionsl = 1817
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.044Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.112H-atom parameters constrained
S = 1.06 w = 1/[σ2(Fo2) + (0.0548P)2 + 0.0694P]
where P = (Fo2 + 2Fc2)/3
2470 reflections(Δ/σ)max = 0.001
144 parametersΔρmax = 0.44 e Å3
6 restraintsΔρmin = 0.28 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Mn10.50000.50000.50000.02938 (17)
N20.39830 (17)0.2111 (3)0.14100 (14)0.0324 (5)
O10.52684 (15)0.2299 (2)0.41863 (11)0.0358 (4)
N10.48671 (17)0.2214 (3)0.32702 (13)0.0298 (4)
O20.35376 (15)0.2053 (3)0.05085 (11)0.0409 (4)
C70.3728 (2)0.1924 (4)0.29817 (17)0.0376 (6)
H50.32460.17410.34210.045*
C40.5586 (2)0.2417 (3)0.26447 (17)0.0311 (5)
C10.4714 (2)0.6967 (4)0.29189 (19)0.0362 (6)
N30.46949 (19)0.6677 (3)0.37013 (15)0.0448 (6)
C50.5136 (2)0.2327 (3)0.16853 (16)0.0289 (5)
C60.3286 (2)0.1901 (4)0.20504 (17)0.0383 (6)
H60.24960.17390.18510.046*
C20.6830 (2)0.2768 (5)0.30269 (19)0.0470 (7)
H2A0.69010.38160.34810.070*
H2B0.72240.31270.25230.070*
H2C0.71660.15870.33240.070*
C30.5836 (2)0.2481 (5)0.09333 (19)0.0504 (8)
H3A0.57630.12870.05700.076*
H3B0.66310.26810.12100.076*
H3C0.55690.35740.05310.076*
S10.46980 (9)0.73193 (12)0.18036 (5)0.0670 (3)
O40.29403 (17)1.0353 (3)0.49638 (16)0.0520 (5)
H10.36140.98040.51860.078*
H20.24410.93720.48320.078*
O30.68235 (14)0.5707 (3)0.51360 (13)0.0445 (5)
H40.69000.69000.50780.067*
H30.74420.49810.52710.067*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Mn10.0295 (3)0.0321 (3)0.0262 (3)0.0018 (2)0.0038 (2)0.0020 (2)
N20.0360 (11)0.0296 (11)0.0317 (11)0.0012 (9)0.0058 (9)0.0040 (8)
O10.0436 (10)0.0379 (10)0.0244 (8)0.0049 (8)0.0018 (8)0.0033 (7)
N10.0324 (11)0.0278 (11)0.0291 (10)0.0008 (8)0.0052 (9)0.0029 (8)
O20.0444 (10)0.0485 (11)0.0270 (9)0.0045 (9)0.0017 (8)0.0038 (8)
C70.0331 (13)0.0492 (16)0.0318 (13)0.0059 (11)0.0094 (11)0.0076 (11)
C40.0306 (13)0.0293 (13)0.0336 (13)0.0000 (9)0.0064 (10)0.0017 (10)
C10.0382 (14)0.0270 (13)0.0431 (15)0.0032 (11)0.0062 (12)0.0038 (11)
N30.0487 (14)0.0460 (14)0.0383 (13)0.0040 (11)0.0037 (11)0.0068 (10)
C50.0298 (12)0.0265 (12)0.0316 (12)0.0004 (9)0.0090 (10)0.0038 (9)
C60.0272 (12)0.0496 (16)0.0397 (14)0.0049 (11)0.0098 (11)0.0096 (12)
C20.0312 (14)0.068 (2)0.0410 (16)0.0021 (13)0.0035 (12)0.0027 (13)
C30.0440 (16)0.071 (2)0.0397 (15)0.0072 (14)0.0174 (13)0.0005 (13)
S10.1247 (9)0.0403 (5)0.0402 (4)0.0144 (5)0.0260 (5)0.0077 (3)
O40.0411 (11)0.0374 (11)0.0743 (14)0.0010 (8)0.0015 (10)0.0071 (9)
O30.0319 (9)0.0354 (10)0.0647 (12)0.0015 (8)0.0039 (9)0.0000 (9)
Geometric parameters (Å, º) top
Mn1—O12.2280 (16)C4—C21.490 (3)
Mn1—O1i2.2280 (16)C1—N31.150 (3)
Mn1—O32.1736 (18)C1—S11.624 (3)
Mn1—O3i2.1736 (18)C5—C31.477 (3)
Mn1—N32.167 (2)C6—H60.9300
Mn1—N3i2.167 (2)C2—H2A0.9600
O1—N11.325 (2)C2—H2B0.9600
O2—N21.315 (2)C2—H2C0.9600
N2—C61.346 (3)C3—H3A0.9600
N2—C51.353 (3)C3—H3B0.9600
N1—C71.347 (3)C3—H3C0.9600
N1—C41.348 (3)O4—H10.8832
C7—C61.353 (3)O4—H20.8861
C7—H50.9300O3—H40.8200
C4—C51.394 (3)O3—H30.8721
N3—Mn1—N3i180.000 (1)N1—C4—C2117.3 (2)
N3—Mn1—O388.48 (8)C5—C4—C2123.5 (2)
N3i—Mn1—O391.52 (8)N3—C1—S1177.7 (3)
N3—Mn1—O3i91.52 (8)C1—N3—Mn1155.5 (2)
N3i—Mn1—O3i88.48 (8)N2—C5—C4118.9 (2)
O3—Mn1—O3i180.00 (10)N2—C5—C3116.9 (2)
N3—Mn1—O189.61 (8)C4—C5—C3124.2 (2)
N3i—Mn1—O190.39 (8)N2—C6—C7120.4 (2)
O3—Mn1—O190.01 (7)N2—C6—H6119.8
O3i—Mn1—O189.99 (7)C7—C6—H6119.8
N3—Mn1—O1i90.39 (8)C4—C2—H2A109.5
N3i—Mn1—O1i89.61 (8)C4—C2—H2B109.5
O3—Mn1—O1i89.99 (7)H2A—C2—H2B109.5
O3i—Mn1—O1i90.01 (7)C4—C2—H2C109.5
O1—Mn1—O1i180.0H2A—C2—H2C109.5
O2—N2—C6119.4 (2)H2B—C2—H2C109.5
O2—N2—C5119.93 (19)C5—C3—H3A109.5
C6—N2—C5120.7 (2)C5—C3—H3B109.5
N1—O1—Mn1120.19 (13)H3A—C3—H3B109.5
O1—N1—C7118.43 (19)C5—C3—H3C109.5
O1—N1—C4120.55 (19)H3A—C3—H3C109.5
C7—N1—C4121.0 (2)H3B—C3—H3C109.5
N1—C7—C6119.8 (2)H1—O4—H2106.3
N1—C7—H5120.1Mn1—O3—H4109.5
C6—C7—H5120.1Mn1—O3—H3131.9
N1—C4—C5119.1 (2)H4—O3—H3118.5
N3—Mn1—O1—N119.93 (16)O1—Mn1—N3—C116.0 (5)
N3i—Mn1—O1—N1160.07 (16)O1i—Mn1—N3—C1164.0 (5)
O3—Mn1—O1—N1108.41 (16)O2—N2—C5—C4179.0 (2)
O3i—Mn1—O1—N171.59 (16)C6—N2—C5—C42.8 (3)
Mn1—O1—N1—C776.2 (2)O2—N2—C5—C30.2 (3)
Mn1—O1—N1—C4103.8 (2)C6—N2—C5—C3178.0 (2)
O1—N1—C7—C6177.7 (2)N1—C4—C5—N22.4 (3)
C4—N1—C7—C62.3 (4)C2—C4—C5—N2176.4 (2)
O1—N1—C4—C5179.79 (19)N1—C4—C5—C3178.5 (2)
C7—N1—C4—C50.1 (3)C2—C4—C5—C32.8 (4)
O1—N1—C4—C20.9 (3)O2—N2—C6—C7178.9 (2)
C7—N1—C4—C2179.0 (2)C5—N2—C6—C70.7 (4)
O3—Mn1—N3—C174.1 (5)N1—C7—C6—N21.9 (4)
O3i—Mn1—N3—C1105.9 (5)
Symmetry code: (i) x+1, y+1, z+1.
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O3—H3···O2ii0.871.882.735 (2)167
O3—H4···O4iii0.821.872.693 (3)176
O4—H1···O1i0.882.042.877 (3)157
O4—H2···O2iv0.891.962.843 (3)174
Symmetry codes: (i) x+1, y+1, z+1; (ii) x+1/2, y+1/2, z+1/2; (iii) x+1, y+2, z+1; (iv) x+1/2, y+1/2, z+1/2.
 

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